(1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H29N3O5 — CID 96565038

About (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 96565038) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 96565038
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@H](C)C(=O)NCc1ccco1)CC2
• InChI: InChI=1S/C26H29N3O5/c1-17(25(30)27-16-20-10-7-13-34-20)28-26(31)29-12-11-19-14-22(32-2)23(33-3)15-21(19)24(29)18-8-5-4-6-9-18/h4-10,13-15,17,24H,11-12,16H2,1-3H3,(H,27,30)(H,28,31)/t17-,24+/m1/s1
• InChIKey: WDNNDLSHEPTVIP-OSPHWJPCSA-N
• XLogP: 3.66
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 96565038) is (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@H](C)C(=O)NCc1ccco1)CC2.

What is the InChIKey of (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is WDNNDLSHEPTVIP-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-17(25(30)27-16-20-10-7-13-34-20)28-26(31)29-12-11-19-14-22(32-2)23(33-3)15-21(19)24(29)18-8-5-4-6-9-18/h4-10,13-15,17,24H,11-12,16H2,1-3H3,(H,27,30)(H,28,31)/t17-,24+/m1/s1.

What are the key properties of (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?

(1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 96565038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).